Literature summary for 2.4.1.18 extracted from

Dkhar, H.K.; Gopalsamy, A.; Loharch, S.; Kaur, A.; Bhutani, I.; Saminathan, K.; Bhagyaraj, E.; Chandra, V.; Swaminathan, K.; Agrawal, P.; Parkesh, R.; Gupta, P.
Discovery of Mycobacterium tuberculosis alpha-1,4-glucan branching enzyme (GlgB) inhibitors by structure- and ligand-based virtual screening (2015), J. Biol. Chem., 290, 76-89.

Application

Application	Comment	Organism
drug development	small molecules with diverse scaffolds but similar three-dimensional structures show a similar biological effect. Deriving scaffolds from docking and similarity search is a successful design strategy for difficult targets	Mycobacterium tuberculosis

Cloned(Commentary)

Cloned (Comment)	Organism
gene gkgB, recombinant expression of His-tagged enzyme in Escherichia coli strain BL21(DE3)	Mycobacterium tuberculosis

Inhibitors

Inhibitors	Comment	Organism
(2R)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-one	40.5% inhibition at 2 mM	Mycobacterium tuberculosis
(3R)-N-[(2S)-1-hydroxypropan-2-yl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide	-	Mycobacterium tuberculosis
(3S,5S)-5-[hydroxy(methoxy)methyl]pyrrolidin-3-ol	35.2% inhibition at 3 mM	Mycobacterium tuberculosis
(4R)-4-(azepan-1-yl)-1-[(1H-benzimidazol-2-yl)methyl]piperidin-3-ol	-	Mycobacterium tuberculosis
1'-(propan-2-yl)-3,3a,5,6,7,7a-hexahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]	-	Mycobacterium tuberculosis
1'H-spiro[piperidine-4,2'-quinazolin]-4'(3'H)-one	37.5% inhibition at 1 mM	Mycobacterium tuberculosis
1-(1H-benzimidazol-2-yl)ethan-1-amine	36.5% inhibition at 3 mM	Mycobacterium tuberculosis
1-(1H-benzimidazol-6-yl)-2-methylpropan-2-amine	36.5% inhibition at 2 mM	Mycobacterium tuberculosis
1-(2,4-dihydroxyquinolin-3-yl)ethan-1-one	-	Mycobacterium tuberculosis
1-(3-methoxyphenyl)-2-[[(pyridin-3-yl)methyl]amino]ethan-1-ol	-	Mycobacterium tuberculosis
1-(4,5-dimethyl-1H-benzimidazol-2-yl)methanamine	-	Mycobacterium tuberculosis
1-(5-methyl-1H-benzimidazol-2-yl)ethan-1-amine	-	Mycobacterium tuberculosis
1-acetyl-2-hydroxy-4-methyl-2,5-dihydro-1H-pyrrole-3-carbonitrile	-	Mycobacterium tuberculosis
1-benzyl-5-oxopyrrolidine-3-carboxylic acid	37.6% inhibition at 2 mM	Mycobacterium tuberculosis
1H-benzimidazol-2-amine	34.8% inhibition at 3 mM	Mycobacterium tuberculosis
2-(5-methyl-1H-benzimidazol-2-yl)ethan-1-amine	-	Mycobacterium tuberculosis
2-([[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl]sulfanyl)pyrimidin-4(1H)-one	-	Mycobacterium tuberculosis
2-oxopiperidine-3-carbohydrazide	-	Mycobacterium tuberculosis
3-chloro-4-[4-[(pyridin-3-yl)methyl]piperazin-1-yl]aniline	-	Mycobacterium tuberculosis
4,6-dihydroxy-5-nitropyridine-3-carboxylic acid	-	Mycobacterium tuberculosis
5-(piperazin-1-yl)[1,2]thiazolo[2,3-c]pyrimidin-8-ium	34.2% inhibition at 3 mM	Mycobacterium tuberculosis
5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxylic acid	40.2% inhibition at 3 mM	Mycobacterium tuberculosis
ethyl 4,6-dihydroxypyridine-3-carboxylate	-	Mycobacterium tuberculosis
isoniazid	32.5% inhibition at 1 mM	Mycobacterium tuberculosis
methyl (6S)-5-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate	-	Mycobacterium tuberculosis
additional information	small molecule inhibitor identification, high throughput virtual screening and molecular docking	Mycobacterium tuberculosis
N'-[imino(pyridin-2-yl)methyl]furan-2-carbohydrazide	-	Mycobacterium tuberculosis
N-[2-chloro-5-(trifluoromethyl)phenyl]triimidodicarbonic diamide	-	Mycobacterium tuberculosis

Organism

Organism	UniProt	Comment	Textmining
Mycobacterium tuberculosis	-	virulent strain H37Rv and avirulent strain H37Rva	-

Synonyms

Synonyms	Comment	Organism
GlgB	-	Mycobacterium tuberculosis

Temperature Optimum [°C]

Temperature Optimum [°C]	Temperature Optimum Maximum [°C]	Comment	Organism
25	-	assay at	Mycobacterium tuberculosis

pH Optimum

pH Optimum Minimum	pH Optimum Maximum	Comment	Organism
7	-	assay at	Mycobacterium tuberculosis

General Information

General Information	Comment	Organism
physiological function	the enzyme GlgB is essential for the biosynthesis of branched glucan and modulates pathogenesis and survival, it is the key enzyme involved in the biosynthesis of alpha-glucan, which plays a significant role in the virulence and pathogenesis of Mycobacterium tuberculosis	Mycobacterium tuberculosis